(2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide

C29H24BrCl2N3O2 — CID 162396345

IUPAC(2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide
SMILESC[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C29H24BrCl2N3O2/c1-19(20-9-13-24(30)14-10-20)34-28(36)26(23-8-5-17-33-18-23)35(29(37)27(31)32)25-15-11-22(12-16-25)21-6-3-2-4-7-21/h2-19,26-27H,1H3,(H,34,36)/t19-,26+/m0/s1
InChIKeyGLIUPWNJAVKIOC-AFMDSPMNSA-N
MW597.34 g/mol
LogP7.27
Rot. Bonds8

About (2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide

(2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide (PubChem CID 162396345) has the molecular formula C29H24BrCl2N3O2 and a molecular weight of 597.34 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide
PubChem CID162396345
Molecular FormulaC29H24BrCl2N3O2
Molecular Weight597.34 g/mol
Exact Mass595.04
IUPAC Name(2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide
SMILESC[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C29H24BrCl2N3O2/c1-19(20-9-13-24(30)14-10-20)34-28(36)26(23-8-5-17-33-18-23)35(29(37)27(31)32)25-15-11-22(12-16-25)21-6-3-2-4-7-21/h2-19,26-27H,1H3,(H,34,36)/t19-,26+/m0/s1
InChIKeyGLIUPWNJAVKIOC-AFMDSPMNSA-N
XLogP7.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.34
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide?
The IUPAC name of (2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide (CID 162396345) is (2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide?
The canonical SMILES for (2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide is C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of (2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide?
The InChIKey is GLIUPWNJAVKIOC-AFMDSPMNSA-N. The full InChI is InChI=1S/C29H24BrCl2N3O2/c1-19(20-9-13-24(30)14-10-20)34-28(36)26(23-8-5-17-33-18-23)35(29(37)27(31)32)25-15-11-22(12-16-25)21-6-3-2-4-7-21/h2-19,26-27H,1H3,(H,34,36)/t19-,26+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide?
(2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide has a molecular weight of 597.34 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 162396345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).